3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid

C31H37N4O7S+ — CID 59937748

About 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid

3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59937748) has the molecular formula C31H37N4O7S+ and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59937748
• Molecular Formula: C31H37N4O7S+
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.24
• IUPAC Name: 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• SMILES: C=CN1/C(=C\C=C\C=C\c2n(CCCS(=O)(=O)O)c3cc(COOC)ccc3[n+]2C)N(CC)c2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C31H36N4O7S/c1-6-33-26-17-15-24(31(36)40-4)21-28(26)34(7-2)30(33)13-10-8-9-12-29-32(3)25-16-14-23(22-42-41-5)20-27(25)35(29)18-11-19-43(37,38)39/h6,8-10,12-17,20-21H,1,7,11,18-19,22H2,2-5H3/p+1
• InChIKey: WDGLWLIHOTWWBH-UHFFFAOYSA-O
• XLogP: 4.51
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid (CID 59937748) is 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid is C=CN1/C(=C\C=C\C=C\c2n(CCCS(=O)(=O)O)c3cc(COOC)ccc3[n+]2C)N(CC)c2cc(C(=O)OC)ccc21.

What is the InChIKey of 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is WDGLWLIHOTWWBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N4O7S/c1-6-33-26-17-15-24(31(36)40-4)21-28(26)34(7-2)30(33)13-10-8-9-12-29-32(3)25-16-14-23(22-42-41-5)20-27(25)35(29)18-11-19-43(37,38)39/h6,8-10,12-17,20-21H,1,7,11,18-19,22H2,2-5H3/p+1.

What are the key properties of 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 609.73 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5Z)-5-(1-ethenyl-3-ethyl-5-methoxycarbonylbenzimidazol-2-ylidene)penta-1,3-dienyl]-3-methyl-6-(methylperoxymethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59937748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).